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BaAuS3

Alexandria ALEX

Alex-ID: agm005858043 · Space group: P2_1 (#4)

Basic Information

Formula
BaAuS3
Alex-ID
agm005858043
Elements
3
Sites
10
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
307.45
ų
Cell a
5.3899
Å
Cell b
6.4809
Å
Cell c
9.4069
Å
α angle
90.00
°
β angle
110.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAuS3
Ba
2.00 · 20.0%
Au
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-1.1478
eV/atom
Corrected total energy
-46.6433
eV
Raw total energy
-42.6625
eV

Electronic Structure

Indirect band gap
0.1956
eV
Direct band gap
0.3163
eV
DOS at Fermi level
1.4357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8127_spg36

Decomposition

BaS2 AuS

Computed at

2023-07-05 22:10:45.590346

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005858043).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005858043
data_agm005858043
_cell_length_a     5.38994
_cell_length_b     6.48094
_cell_length_c     9.40686
_cell_angle_alpha  90.00000
_cell_angle_beta   110.66946
_cell_angle_gamma  90.00000
_cell_volume       307.44807
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.72122 0.91099 0.32712 1.00000
  Ba2 Ba 0.27878 0.41099 0.67288 1.00000
  Au1 Au 0.12756 0.53200 0.09804 1.00000
  Au2 Au 0.87244 0.03200 0.90196 1.00000
  S1 S 0.20994 0.91335 0.65426 1.00000
  S2 S 0.89187 0.40069 0.86067 1.00000
  S3 S 0.42278 0.49297 0.35814 1.00000
  S4 S 0.57722 0.99297 0.64186 1.00000
  S5 S 0.10813 0.90069 0.13933 1.00000
  S6 S 0.79006 0.41335 0.34574 1.00000
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